N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 790147
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H22N4O4/c1-12-7-16(27-22-12)9-14-10-26-11-17(14)21-18(24)13-3-2-4-15(8-13)23-6-5-20-19(23)25/h2-4,7-8,14,17H,5-6,9-11H2,1H3,(H,20,25)(H,21,24)/t14-,17+/m1/s1
• InChIKey: AEYLJAYCJMWPGL-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.648043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08687049
• LogD (pH = 7.4): 0.08687589
• Log P: 0.08687599
• 摩尔折射率: 98.4039 cm^3
• 极化性: 36.877472 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.73
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5